2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione

C25H20N2O4 — CID 45281000

IUPAC2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(C2=Nc3ccccc3C2(O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H20N2O4/c1-31-17-12-10-16(11-13-17)22-25(30,20-8-4-5-9-21(20)26-22)14-15-27-23(28)18-6-2-3-7-19(18)24(27)29/h2-13,30H,14-15H2,1H3
InChIKeyGUQLPLWGBYFMOF-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.70
Rot. Bonds5

About 2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione

2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 45281000) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione
PubChem CID45281000
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(C2=Nc3ccccc3C2(O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H20N2O4/c1-31-17-12-10-16(11-13-17)22-25(30,20-8-4-5-9-21(20)26-22)14-15-27-23(28)18-6-2-3-7-19(18)24(27)29/h2-13,30H,14-15H2,1H3
InChIKeyGUQLPLWGBYFMOF-UHFFFAOYSA-N
XLogP3.70
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione (CID 45281000) is 2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione is COc1ccc(C2=Nc3ccccc3C2(O)CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is GUQLPLWGBYFMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-31-17-12-10-16(11-13-17)22-25(30,20-8-4-5-9-21(20)26-22)14-15-27-23(28)18-6-2-3-7-19(18)24(27)29/h2-13,30H,14-15H2,1H3.
What are the key properties of 2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione?
2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 412.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-hydroxy-2-(4-methoxyphenyl)indol-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 45281000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).